Merge commit '4a0af1be39596d05b048931f9b3f25b1ae93e4b1'

database/Concrete_PHR.dat

@@ -0,0 +1,158 @@
+# Concrete minerals
+# Read this file in your input file with 
+#        INCLUDE$ c:\phreeqc\database\concrete_phr.dat
+
+PRINT; -reset false
+
+# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
+# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
+# #
+# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
+# SURFACE_MASTER_SPECIES
+# Sura Sura+
+# SURFACE_SPECIES
+# Sura+ = Sura+
+# SOLUTION 1
+# pH 7 charge
+# REACTION 1
+# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
+# SAVE solution 2
+# END
+
+# RATES
+# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
+# 10 tot_ss = 2 * equi("AFmsura")
+# 20 SAVE (m - tot_ss) * time
+# -end
+
+# USE solution 2
+# EQUILIBRIUM_PHASES 2
+# AFmsura 0 0
+# KINETICS 2
+# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
+# SURFACE 2
+# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
+# END
+
+PHASES
+Portlandite # Reardon, 1990
+  Ca(OH)2 = Ca+2 + 2 OH-
+  -log_k -5.19; -Vm 33.1
+
+Gibbsite
+  Al(OH)3 + OH- = Al(OH)4-
+  -log_k  -1.123;  -Vm  32.2
+  -analyt  -7.234  1.068e-2  0  1.1829 # data from Wesolowski, 1992, GCA 56, 1065
+
+# AFm with a single exchange site...
+OH-AFm # Appelo, 2021
+  Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
+  -log_k  -12.84; -Vm  185
+OH-AFmsura
+  Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
+  -log_k  -12.74; -Vm  185
+
+Cl-AFm # Friedel's salt.  Appelo, 2021
+  Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
+  -log_k  -13.68; -Vm  136
+Cl-AFmsura
+  Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
+  -log_k  -13.59; -Vm  136
+
+# AFm with a double exchange site...
+SO4-AFm # Monosulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -29.15; -Vm  309
+SO4-AFmsura
+  Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95   SO4-2 + 4 OH- + 6 H2O
+  -log_k  -28.88; -Vm  309
+
+SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
+  -log_k  -27.24; -Vm  340
+SO4-OH-AFmsura
+  Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
+  -log_k  -26.94; -Vm  340
+
+CO3-AFm # Monocarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.32; -Vm  261
+CO3-AFmsura
+  Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95  CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.05; -Vm  261
+
+CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
+  -log_k  -29.06; -Vm  284
+CO3-OH-AFmsura
+  Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
+  -log_k  -28.84; -Vm  284
+
+SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
+  Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
+  -log_k  -28.52; -Vm  290
+SO4-Cl-AFmsura
+  Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
+  -log_k  -28.41; -Vm  290
+
+SO4-AFem # Lothenbach 2019
+  Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -31.57;  -Vm  321
+CO3-AFem # Lothenbach 2019
+  Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
+  -log_k  -34.59;  -Vm  292
+CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
+  Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
+  -log_k  -30.83;  -Vm  273
+
+Ettringite # Matschei, 2007, fig. 27
+  Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
+  -log_k  -44.8; -Vm  707
+  -analyt  334.09  0  -26251  -117.57  # 5 - 75 C
+
+CO3-ettringite # Matschei, 2007, tbl 13
+  Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
+  -log_k  -46.50; -Vm  652
+
+C2AH8 # Matschei, fig. 19
+  Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
+  -log_k  -13.55; -Vm  184 
+  -analyt  -225.37  -0.12380  0  100.522 # 1 - 50 ºC
+
+CAH10  # Matschei, fig. 19
+  CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
+  -log_k  -7.60; -Vm  194
+  -delta_h  43.2 # 1 - 20 ºC
+
+Hydrogarnet_Al # Matschei, 2007, Table 5
+  (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
+  -log_k -20.84; -Vm 150
+ # -analyt  -20.64  -0.002  0  0.16 # 5 - 105 ºC
+ # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
+
+Hydrogarnet_Fe # Lothenbach 2019
+  (CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH-
+  -log_k -26.3;  -Vm  155
+
+Hydrogarnet_Si # Matschei, 2007, Table 6
+  Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
+  -log_k  -33.69; -Vm 143
+  -analyt  -476.84  -0.2598  0  210.38 # 5 - 85 ºC
+
+Jennite # CSH2.1. Lothenbach 2019
+  Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
+  -log_k  -13.12; -Vm  78.4
+
+Tobermorite-I # Lothenbach 2019
+  CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
+  -log_k -6.80; -Vm  70.4
+
+Tobermorite-II # Lothenbach 2019
+  Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
+  -log_k -7.99; -Vm  58.7
+
+PRINT; -reset true
+# Refs
+# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270.
+# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
+# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. 

database/Concrete_PZ.dat

@@ -0,0 +1,195 @@
+# Concrete minerals for use with 
+# DATABASE c:\phreeqc\database\pitzer.dat
+# Read this file in your input file with 
+#        INCLUDE$ c:\phreeqc\database\concrete_pz.dat
+
+PRINT; -reset false
+
+SOLUTION_MASTER_SPECIES
+Al		Al(OH)4-	0	Al	26.9815
+H(0)		H2	0	H
+O(0)		O2	0	O
+SOLUTION_SPECIES
+Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959
+2 H2O = O2 + 4 H+ + 4 e-; log_k  -86.08; delta_h  134.79 kcal; -dw  2.35e-9
+2 H+ + 2 e- = H2; log_k  -3.15;  delta_h  -1.759 kcal; -dw  5.13e-9
+
+PITZER # Using data from Weskolowski, 1992, GCA
+#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski.
+-B0
+  Al(OH)4-  K+   -0.0669  0 0  8.24e-3
+  Al(OH)4-  Na+  -0.0289  0 0  1.18e-3
+-B1
+  Al(OH)4-  K+    0.668  0 0 -1.93e-2
+  Al(OH)4-  Na+   0.461  0 0 -2.33e-3
+-C0
+  Al(OH)4-  K+    0.0499  0 0  -3.63e-3
+  Al(OH)4-  Na+   0.0073  0 0  -1.56e-4
+-THETA
+  Al(OH)4-   Cl- -0.0233  0 0  -8.11e-4
+  Al(OH)4-   OH-  0.0718  0 0  -7.29e-4
+   # Al(OH)4-   SO4-2    -0.012
+-PSI
+  Al(OH)4-   Cl-   K+    0.0009  0 0   9.94e-4
+  Al(OH)4-   Cl-   Na+   0.0048  0 0   1.32e-4
+  Al(OH)4-   OH-   Na+  -0.0048  0 0   1.00e-4
+  Al(OH)4-   OH-   K+    0  0 0  0
+  Al(OH)4-   K+    Na+   0  0 0  0
+END
+
+# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
+# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
+# #
+# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
+# SURFACE_MASTER_SPECIES
+# Sura Sura+
+# SURFACE_SPECIES
+# Sura+ = Sura+
+# SOLUTION 1
+# pH 7 charge
+# REACTION 1
+# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
+# SAVE solution 2
+# END
+
+# RATES
+# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
+# 10 tot_ss = 2 * equi("AFmsura")
+# 20 SAVE (m - tot_ss) * time
+# -end
+
+# USE solution 2
+# EQUILIBRIUM_PHASES 2
+# AFmsura 0 0
+# KINETICS 2
+# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
+# SURFACE 2
+# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
+# END
+
+PHASES
+O2(g)
+  O2 = O2; -log_k  -2.8983
+  -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+H2(g)
+ H2 = H2; -log_k  -3.1050
+ -analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
+
+Portlandite # Reardon, 1990
+  Ca(OH)2 = Ca+2 + 2 OH-
+  -log_k -5.19; -Vm 33.1
+
+Gibbsite
+  Al(OH)3 + OH- = Al(OH)4-
+  -log_k  -1.123;  -Vm  32.2
+  -analyt  -7.234  1.068e-2  0  1.1829 # data from Wesolowski, 1992, GCA 56, 1065
+
+# AFm with a single exchange site...
+OH-AFm # Appelo, 2021
+  Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
+  -log_k  -12.84; -Vm  185
+OH-AFmsura
+  Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
+  -log_k  -12.74; -Vm  185
+
+Cl-AFm # Friedel's salt.  Appelo, 2021
+  Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
+  -log_k  -13.68; -Vm  136
+Cl-AFmsura
+  Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
+  -log_k  -13.59; -Vm  136
+
+# AFm with a double exchange site...
+SO4-AFm # Monosulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -29.15; -Vm  309
+SO4-AFmsura
+  Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95   SO4-2 + 4 OH- + 6 H2O
+  -log_k  -28.88; -Vm  309
+
+SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
+  -log_k  -27.24; -Vm  340
+SO4-OH-AFmsura
+  Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
+  -log_k  -26.94; -Vm  340
+
+CO3-AFm # Monocarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.32; -Vm  261
+CO3-AFmsura
+  Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95  CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.05; -Vm  261
+
+CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
+  -log_k  -29.06; -Vm  284
+CO3-OH-AFmsura
+  Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
+  -log_k  -28.84; -Vm  284
+
+SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
+  Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
+  -log_k  -28.52; -Vm  290
+SO4-Cl-AFmsura
+  Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
+  -log_k  -28.41; -Vm  290
+
+# No Fe(OH)4- in Pitzer...
+# SO4-AFem # Lothenbach 2019
+  # Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  # -log_k  -31.57;  -Vm  321
+# CO3-AFem # Lothenbach 2019
+  # Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
+  # -log_k  -34.59;  -Vm  292
+# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
+  # Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
+  # -log_k  -30.83;  -Vm  273
+
+Ettringite # Matschei, 2007, fig. 27
+  Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
+  -log_k  -44.8; -Vm  707
+  -analyt  334.09  0  -26251  -117.57  # 5 - 75 C
+
+CO3-ettringite # Matschei, 2007, tbl 13
+  Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
+  -log_k  -46.50; -Vm  652
+
+C2AH8 # Matschei, fig. 19
+  Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
+  -log_k  -13.55; -Vm  184 
+  -analyt  -225.37  -0.12380  0  100.522 # 1 - 50 ºC
+
+CAH10  # Matschei, fig. 19
+  CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
+  -log_k  -7.60; -Vm  194
+  -delta_h  43.2 # 1 - 20 ºC
+
+Hydrogarnet_Al # Matschei, 2007, Table 5
+  (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
+  -log_k -20.84; -Vm 150
+ # -analyt  -20.64  -0.002  0  0.16 # 5 - 105 ºC
+ # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
+
+Hydrogarnet_Si # Matschei, 2007, Table 6
+  Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
+  -log_k  -33.69; -Vm 143
+  -analyt  -476.84  -0.2598  0  210.38 # 5 - 85 ºC
+
+Jennite # CSH2.1. Lothenbach 2019
+  Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
+  -log_k  -13.12; -Vm  78.4
+
+Tobermorite-I # Lothenbach 2019
+  CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
+  -log_k -6.80; -Vm  70.4
+
+Tobermorite-II # Lothenbach 2019
+  Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
+  -log_k -7.99; -Vm  58.7
+
+PRINT; -reset true
+# Refs
+# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270
+# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
+# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. 

database/kinetic_rates.dat

@@ -0,0 +1,152 @@
+# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
+# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
+  # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13:
+
+    # KINETICS 1
+    # Albite_PK
+    # -formula NaAlSi3O8
+
+    # # parms affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+    # # parm number        1       2          3,    4    5   6,      7     8,   9     10  11
+
+    # -parms    0 1 1,    -10.16 65.0 0.457,   -12.56 69.8,   -15.60 71.0 -0.572  # parms 4-11 from TABLE 13
+
+    # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate").
+
+    # RATES
+    # Albite_PK # Palandri and Kharaka, 2004
+    # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
+    # 20 put(affinity, -99, 1) # store value in memory
+    # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
+    # 40 SAVE calc_value("Palandri_rate")
+    # -end 
+
+# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html
+
+# References
+# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
+# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
+# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807
+# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632.
+
+CALCULATE_VALUES
+Palandri_rate
+# in KINETICS, define 11 parms:
+# affinity_factor m^2/mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
+# parm number  1       2          3,    4    5   6,      7     8,   9     10  11
+10  affinity = get(-99, 1) # retrieve number from memory
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # temperature factor, gas constant
+70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
+80  
+90  REM # rate by H+
+100 lgk_H    = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
+110 rate_H   = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH 
+120 
+130 REM # rate by hydrolysis
+140 lgk_H2O  = get(-99, 7) : e_H2O = get(-99, 8)
+150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R)
+160 
+170 REM # rate by OH-
+180 lgk_OH   = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
+190 rate_OH  = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH
+200 
+210 rate     = rate_H + rate_H2O + rate_OH
+220 area     = sp_area * M0 * (M / M0)^0.67
+230 
+240 rate     = area * roughness * rate * affinity
+250 SAVE rate * TIME
+-end
+
+Sverdrup_rate
+# in KINETICS, define 34 parms:
+#          affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\
+# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
+10  affinity = get(-99, 1)
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # temperature factors
+70  dif_temp = 1 / TK - 1 / 281
+80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) 
+90  
+100 BC       = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
+110 aAl      = act("Al+3")
+120 aSi      = act("H4SiO4")
+130 R        = tot("OrganicMatter")
+140 
+150 REM # rate by H+
+160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
+170 pk_H     = pkH - 3 + e_H * dif_temp
+180 CAl      = CAl * 1e-6
+190 CBC      = CBC * 1e-6
+200 rate_H   = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC)
+210 
+220 REM # rate by hydrolysis
+230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
+240 CAl      = CAl * 1e-6
+250 CBC      = CBC * 1e-6
+260 CSi      = CSi * 1e-6
+270 pk_H2O   = pkH2O - 3 + e_H2O * dif_temp
+280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)
+290 
+300 REM # rate by CO2
+310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
+320 pk_CO2   = pkCO2 - 3 + e_CO2 * dif_temp
+330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2
+340 
+350 REM # rate by Organic Acids
+360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
+370 COrg     = COrg * 1e-6
+380 pk_Org   = pkOrg - 3 + e_OA * dif_temp
+390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg
+400 
+410 REM # rate by OH-
+420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
+430 CAl      = CAl * 1e-6
+440 CBC      = CBC * 1e-6
+450 CSi      = CSi * 1e-6
+460 pk_OH    = pkOH - 3 + e_OH * dif_temp
+470 rate_OH  = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH
+480 
+490 rate     = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
+500 area     = sp_area * M0 * (M / M0)^0.67
+510 
+520 rate     = roughness * area * rate * affinity
+530 SAVE rate * TIME
+-end
+
+Hermanska_rate
+# in KINETICS, define 14 parms:
+# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc
+# (Note that logk25 values are not used, they were transformed to A's.)
+10  affinity = get(-99, 1) # retrieve number from memory
+20 
+30  REM # specific area m2/mol, surface roughness
+40  sp_area  = get(-99, 2) : roughness = get(-99, 3) 
+50 
+60  REM # gas constant * Tk, act("H+")
+70  RT = 8.314e-3 * TK     : aH = act("H+")
+80  
+90  REM # rate by H+
+100 lgk_H    = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
+110 rate_H   = Aa * exp(- e_H / RT) * aH^nH 
+120 
+130 REM # rate by hydrolysis
+140 lgk_H2O  = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
+150 rate_H2O = Ab * exp(- e_H2O / RT)
+160 
+170 REM # rate by OH-
+180 lgk_OH   = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
+190 rate_OH  = Ac * exp(- e_OH / RT) * aH^nOH
+200 
+210 rate     = rate_H + rate_H2O + rate_OH
+220 area     = sp_area * M0 * (M / M0)^0.67
+230 
+240 rate     = area * roughness * rate * affinity
+250 SAVE rate * TIME
+-end

database/pitzer.dat

@@ -3,187 +3,190 @@
 # Details are given at the end of this file.
 
 SOLUTION_MASTER_SPECIES
-Alkalinity	CO3-2	 1	Ca0.5(CO3)0.5	50.05
+Alkalinity	CO3-2	1	Ca0.5(CO3)0.5	50.05
-B		B(OH)3	 0	B		10.81
+B		B(OH)3	0	B		10.81
-Ba		Ba+2	 0	Ba		137.33
+Ba		Ba+2	0	Ba		137.33
-Br		Br-	 0	Br		79.904
+Br		Br-	0	Br		79.904
-C		CO3-2	 2	HCO3		12.0111
+C		CO3-2	2	HCO3		12.0111
-C(4)		CO3-2	 2	HCO3		12.0111
+C(4)		CO3-2	2	HCO3		12.0111
-Ca		Ca+2	 0	Ca		40.08
+Ca		Ca+2	0	Ca		40.08
-Cl		Cl-	 0	Cl		35.453
+Cl		Cl-	0	Cl		35.453
-E		e-	 0	0.0		0.0
+E		e-	0	0.0		0.0
-Fe		Fe+2	 0	Fe		55.847
+Fe		Fe+2	0	Fe		55.847
 H		H+	-1	H		1.008
 H(1)		H+	-1	0.0
-K		K+	 0	K		39.0983
+K		K+	0	K		39.0983
-Li		Li+	 0	Li		6.941
+Li		Li+	0	Li		6.941
-Mg		Mg+2	 0	Mg		24.305
+Mg		Mg+2	0	Mg		24.305
-Mn		Mn+2	 0	Mn		54.938
+Mn		Mn+2	0	Mn		54.938
-Na		Na+	 0	Na		22.9898
+Na		Na+	0	Na		22.9898
-O		H2O	 0	O		16.00
+O		H2O	0	O		16.00
-O(-2)		H2O	 0	0.0
+O(-2)		H2O	0	0.0
-S		SO4-2	 0	SO4		32.064
+S		SO4-2	0	SO4		32.064
-S(6)		SO4-2	 0	SO4
+S(6)		SO4-2	0	SO4
-Si		H4SiO4	 0	SiO2		28.0843
+Si		H4SiO4	0	SiO2		28.0843
-Sr		Sr+2	 0	Sr		87.62
+Sr		Sr+2	0	Sr		87.62
 # redox-uncoupled gases	
-Hdg		Hdg	 0	Hdg		2.016 # H2 gas
+Hdg		Hdg	0	Hdg		2.016 # H2 gas
-Oxg		Oxg	 0	Oxg		32 # Oxygen gas
+Oxg		Oxg	0	Oxg		32 # Oxygen gas
-Mtg		Mtg	 0.0	Mtg		16.032 # CH4 gas
+Mtg		Mtg	0.0	Mtg		16.032 # CH4 gas
 Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
-Ntg		Ntg	 0	Ntg		28.0134 # N2 gas
+Ntg		Ntg	0	Ntg		28.0134 # N2 gas
 
 SOLUTION_SPECIES
 H+ = H+
-	-dw	 9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 4.
+	-viscosity  9.35e-2  -8.31e-2  2.487e-2  4.49e-4  2.01e-2  1.570 # for viscosity parameters see ref. 4
-# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
+	-dw	9.31e-9  823  5.314  0  3.0  24.01 # The dw parameters are # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.0
-# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+
-	-viscosity  9.35e-2  -7.87e-2  2.89e-2  2.7e-4  3.42e-2  1.704 # for viscosity parameters see ref. 5
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn.
+# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO.  (Define a3 = -10.)
+# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 e- = e-
 H2O = H2O
+	-dw	2.299e-9  -254
 Li+ = Li+
-	-dw	 1.03e-9  80
+	-Vm	-0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
-	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity  0.162  -2.45e-2  3.73e-2  9.7e-4  8.1e-4  2.087 # < 10 M LiCl
-	-viscosity  0.162  -2.41e-2  3.91e-2  9.6e-4  6.3e-4  2.094
+	-dw	1.03e-9  -14  4.03  0.8341  1.679
 Na+ = Na+
-	-dw	 1.33e-9  122  1.52  3.70
+	-Vm	2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
-	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566
 # for calculating densities (rho) when I > 3...
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
-        -viscosity  0.139  -8.71e-2  1.24e-2  1.45e-2  7.5e-3  1.062
+	-viscosity  0.1387  -8.66e-2  1.25e-2  1.45e-2  7.5e-3  1.062
+	-dw	1.33e-9  75  3.627  0  0.7037
 K+ = K+
-	-dw	 1.96e-9  395  2.5  21
+	-Vm     3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.70  0  1
+	-viscosity  0.116  -0.191  1.52e-2  1.40e-2  2.59e-2  0.9028
-        -viscosity  0.114  -0.203  1.60e-2  2.42e-2  2.53e-2  0.682
+	-dw	1.96e-9  254  3.484  0  0.1964
 Mg+2 = Mg+2
-	-dw	 0.705e-9  111  2.4  13.7
+	-Vm     -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity  0.426  0  0  1.66e-3  4.32e-3  2.461
-	-viscosity  0.423  0  0  1.67e-3  8.1e-3  2.50
+	-dw	0.705e-9  -4  5.569  0  1.047
 Ca+2 = Ca+2
-	-dw	0.793e-9  97  3.4  24.6
+	-Vm     -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
+	-viscosity  0.359  -0.158  4.2e-2  1.5e-3  8.04e-3  2.30 # ref. 4, CaCl2 < 6 M
-	-viscosity  0.379  -0.171  3.59e-2  1.55e-3  9.0e-3  2.282
+	-dw	0.792e-9  34  5.411  0  1.046
 Sr+2 = Sr+2
-	-dw	 0.794e-9  161
 	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
 	-viscosity  0.472  -0.252  5.51e-3  3.67e-3  0  1.876
+	-dw	0.794e-9  160  0.680  0.767  1e-9  0.912
 Ba+2 = Ba+2
-	-dw	 0.848e-9  46
+	-Vm	2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
-	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1
+	-viscosity  0.338  -0.227  1.39e-2  3.07e-2  0  0.768
-	-viscosity  0.339  -0.226  1.38e-2  3.06e-2  0  0.768
+	-dw	0.848e-9  174  10.53  0  3.0
 Mn+2 = Mn+2
-	-dw	 0.688e-9
+	-Vm	-1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
-	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
+	-dw	0.688e-9
 Fe+2 = Fe+2
-	-dw	 0.719e-9
+	-Vm	-0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
-	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1
+	-dw	0.719e-9
 Cl- = Cl-
-	-dw	 2.03e-9  194  1.6  6.9
+	-Vm     4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
-	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1
 	-viscosity   0  0  0  0  0  0  1 # the reference solute
+	-dw	2.033e-9  216  3.160  0.2071  0.7432
 CO3-2 = CO3-2
-        -dw     0.955e-9   225  1.002  3.96
+	-Vm	8.569  -10.40  -19.38  3e-4  4.61  0  2.99  0  -3.23e-2  0.872
-	-Vm  8.569  -10.40  -19.38  3e-4  4.61  0  2.99  0  -3.23e-2  0.872
 	-viscosity  0  0.296  3.63e-2  2e-4  -1.90e-2  1.881  -1.754
+	-dw  0.955e-9  -60  2.257  0.1022  0.4136
 SO4-2 = SO4-2
-	-dw	1.07e-9  138  3.95  25.9
+	-Vm  -7.77  43.17  141.1  -42.45  3.794  0.3377  -2.6556  352.2  1.647e-3  0.3786
-	-Vm  8.75  5.48  0  -6.41   3.32  0  0  0  -9.33E-2  0
+	-viscosity  -1.11e-2  0.1534  1.72e-2  4.45e-4  2.03e-2  2.986  0.248
-	-viscosity  -7.63e-2  0.229  1.34e-2   1.76e-3   -1.52e-3  2.079  0.271
+	-dw	1.07e-9  -68  0.3946  0.9106  0.8941
 B(OH)3 = B(OH)3
+	-Vm	7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
 	-dw	1.1e-9
-	-Vm 7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
 Br- = Br-
-	-dw	 2.01e-9  258
+	-Vm	6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1
-	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
 	-viscosity  -1.16e-2  -5.23e-2  5.54e-2  1.22e-2  0.119  0.9969  0.818
+	-dw	 2.01e-9  139  2.949  0  1.321
 H4SiO4 = H4SiO4
-	-dw  1.10e-9
+	-Vm	10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-dw	1.10e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
-	-dw	 5.13e-9
+	-Vm	6.52  0.78  0.12 # supcrt
-	-Vm 6.52  0.78  0.12 # supcrt
+	-dw	5.13e-9
 Oxg = Oxg # O2
-	-dw	 2.35e-9
+	-Vm	5.7889  6.3536  3.2528  -3.0417   -0.3943 # supcrt
-	-Vm   5.7889  6.3536  3.2528  -3.0417   -0.3943 # supcrt
+	-dw	2.35e-9
 Mtg = Mtg # CH4
-	-dw   1.85e-9
+	-Vm	9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	1.85e-9
 Ntg = Ntg # N2
-	-dw   1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
+	-Vm	7 # Pray et al., 1952, IEC 44. 1146
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+	-dw	1.96e-9  -90 # Cadogan et al. 2014, JCED 59, 519
 H2Sg = H2Sg # H2S
-	-dw	 2.1e-9
+        -Vm	1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-        -Vm  1.39  28.3  0  -7.22  -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw	2.1e-9
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-dw	 5.27e-9  548  0.52  1e-10
+	-Vm	-9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
 	-viscosity  -5.45e-2  0.142  1.45e-2  -3e-5  0  3.231  -1.791 # < 5 M Li,Na,KOH
+ 	-dw  5.27e-9  491  1.851  0  0.3256
 CO3-2 + H+ = HCO3-
-	log_k	   10.3393
+	log_k	10.3393;  delta_h -3.561  kcal
-	delta_h -3.561  kcal
 	-analytic    107.8975    0.03252849  -5151.79   -38.92561    563713.9
-	-dw	1.18e-9  -79.0  0.956  -3.29
+	-Vm	9.463  -2.49  -11.92  0  1.63  0  0  130  0  0.691
-	-Vm  9.463  -2.49  -11.92  0  1.63  0  0  130  0  0.691
 	-viscosity  0  0.633  7.2e-3  0  0  0  1.087
+	-dw	1.18e-9  -108  9.955  0  1.4928
 CO3-2 + 2 H+ = CO2 + H2O
-	log_k	   16.6767
+	log_k	16.6767
-	delta_h	 -5.738  kcal
+	delta_h	-5.738  kcal
 	-analytic    464.1965    0.09344813  -26986.16	-165.75951   2248628.9
-	-dw	 1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+	-Vm	7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-dw	1.92e-9  -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 SO4-2 + H+ = HSO4-
-	log_k	   1.979
+	-log_k	1.988;  -delta_h 3.85	kcal
-	delta_h 4.91    kcal
+	-analytic   -56.889	0.006473	2307.9	19.8858
-	-analytic   -5.3585   0.0183412   557.2461
+	-Vm	8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1
-	-dw	 1.33e-9
+	-viscosity  3.29e-2  -4.86e-2  0.409  1e-5  4.23e-2  1.069  0.7371
-	-Vm 8.2 9.2590   2.1108   -3.1618 1.1748  0 -0.3 15 0 1
+	-dw	0.731e-9  1e3  7.082  3.0  0.860
 H2Sg = HSg- + H+
 	log_k	-6.994
 	delta_h 5.30	kcal
 	-analytical  11.17   -0.02386  -3279.0
-	-dw	 1.73e-9
+	-Vm	5.0119   4.9799   3.4765   -2.9849 1.4410 # supcrt
-	-Vm 5.0119   4.9799   3.4765   -2.9849 1.4410 # supcrt
+	-dw	1.73e-9
 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
         -analytical   10.227  -0.01384  -2200
-	-dw	 2.1e-9
+	-Vm	36.41  -71.95  0  0  2.58
-	-Vm   36.41  -71.95  0  0  2.58
+	-dw	2.1e-9
 B(OH)3 + H2O = B(OH)4- + H+
-	log_k	   -9.239
+	log_k	-9.239
 	delta_h 0   kcal
 3B(OH)3 = B3O3(OH)4- + 2H2O + H+
-	log_k	   -7.528
+	log_k	-7.528
 	delta_h 0   kcal
 4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+
-	log_k	   -16.134
+	log_k	-16.134
 	delta_h 0   kcal
 Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
-	log_k	   -7.589
+	log_k	-7.589
 	delta_h 0   kcal
 Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
-	log_k	   -7.840
+	log_k	-7.840
 	delta_h 0   kcal
 # Ca+2 + CO3-2 = CaCO3
-	# log_k	   3.151
+	# log_k	3.151
 	# delta_h 3.547   kcal
 	# -analytic    -1228.806   -0.299440    35512.75   485.818
-	# -dw 4.46e-10	# complexes: calc'd with the Pikal formula
+	# -dw	4.46e-10	# complexes: calc'd with the Pikal formula
-	# -Vm  -.2430   -8.3748   9.0417   -2.4328  -.0300 # supcrt
+	# -Vm	-.2430   -8.3748   9.0417   -2.4328  -.0300 # supcrt
 Mg+2 + H2O = MgOH+ + H+
-	log_k	   -11.809
+	log_k	-11.809
 	delta_h 15.419 kcal
 Mg+2 + CO3-2 = MgCO3
-	log_k	   2.928
+	log_k	2.928
 	delta_h 2.535   kcal
-	-analytic	-32.225   0.0	  1093.486    12.72433
+	-analytic	-32.225   0.0	1093.486    12.72433
-	-dw 4.21e-10
+	-dw	4.21e-10
-	-Vm  -.5837   -9.2067   9.3687   -2.3984  -.0300 # supcrt
+	-Vm	-.5837   -9.2067   9.3687   -2.3984  -.0300 # supcrt
 H4SiO4 = H3SiO4- + H+
 	-log_k  -9.83; -delta_h 6.12 kcal
 	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
-	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-Vm	7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
 	-log_k  -23.0;  -delta_h 17.6 kcal
 	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
@@ -191,22 +194,22 @@ H4SiO4 = H2SiO4-2 + 2 H+
 PHASES
 Akermanite
 	Ca2MgSi2O7 + 6 H+  =  Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat
-	log_k	   45.23
+	log_k	45.23
 	-delta_H	-289	kJ/mol
 	Vm 92.6
 Anhydrite
 	CaSO4 = Ca+2 + SO4-2
 	log_k   -4.362
 	-analytical_expression  5.009  -2.21e-2  -796.4 # ref. 3
-	-Vm 46.1 # 136.14 / 2.95
+	-Vm	46.1 # 136.14 / 2.95
 Anthophyllite
 	Mg7Si8O22(OH)2 + 14 H+  =  7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
-	log_k	   66.80
+	log_k	66.80
 	-delta_H	-483	kJ/mol
 	Vm 269
 Antigorite
 	Mg48Si34O85(OH)62 + 96 H+  =  34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
-	log_k	   477.19
+	log_k	477.19
 	-delta_H	-3364	kJ/mol
 	Vm 1745
 Aragonite
@@ -214,48 +217,48 @@ Aragonite
 	log_k   -8.336
 	delta_h -2.589 kcal
 	-analytic     -171.8607   -.077993    2903.293    71.595
-	-Vm 34.04
+	-Vm	34.04
 Arcanite
 	K2SO4  =  SO4-2 + 2 K+
 	log_k   -1.776; -delta_h 5 kcal
 	-analytical_expression   674.142  0.30423  -18037  -280.236  0  -1.44055e-4 # ref. 3
 	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
-	-Vm 65.5
+	-Vm	65.5
 Artinite
 	Mg2CO3(OH)2:3H2O + 3 H+  =  HCO3- + 2 Mg+2 + 5 H2O # llnl.dat
-	log_k	   19.66
+	log_k	19.66
 	-delta_H	-130	kJ/mol
 	Vm 97.4
 Barite
 	BaSO4 = Ba+2 + SO4-2
 	log_k  -9.97; delta_h  6.35 kcal
 	-analytical_expression  -282.43  -8.972e-2  5822  113.08 # ref. 3
-	-Vm 52.9
+	-Vm	52.9
 Bischofite
 	MgCl2:6H2O  =  Mg+2 + 2 Cl- + 6 H2O
-	log_k	   4.455
+	log_k	4.455
 	-analytical_expression  7.526  -1.114e-2  115.7 # ref. 3
 	Vm 127.1
 Bloedite
 	Na2Mg(SO4)2:4H2O  = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O
-	log_k	   -2.347
+	log_k	-2.347
-	-delta_H	0	     # Not possible to calculate enthalpy of reaction	Bloedite
+	-delta_H	0	# Not possible to calculate enthalpy of reaction	Bloedite
 	Vm 147
 Brucite
 	Mg(OH)2  = Mg++ + 2 OH-
-	log_k	   -10.88
+	log_k	-10.88
 	-delta_H	4.85    kcal/mol
 	Vm 24.6
 Burkeite
 	Na6CO3(SO4)2  = CO3-2 + 2 SO4-- + 6 Na+
-	log_k	   -0.772
+	log_k	-0.772
 	Vm 152
 Calcite
 	CaCO3 = CO3-2 + Ca+2
-	log_k	   -8.406
+	log_k	-8.406
 	delta_h -2.297 kcal
 	-analytic  8.481      -0.032644  -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 
-	-Vm 36.9
+	-Vm	36.9
 Carnallite
 	KMgCl3:6H2O  =  K+ + Mg+2 + 3Cl- + 6H2O
 	log_k  4.35; -delta_h 1.17
@@ -263,105 +266,105 @@ Carnallite
 	Vm 173.7
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	log_k	   -6.630
+	log_k	-6.630
 	-analytic  -7.14 6.11E-03  75 0 0 -1.79E-05  # ref. 3
-	-Vm 46.4
+	-Vm	46.4
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
 	-log_k  -3.55;  -delta_h  4.720 kcal
-	-Vm 23.1
+	-Vm	23.1
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
 	-log_k	32.2
 	-delta_h -46.800 kcal
 	-analytic	13.248	0.0	10217.1	-6.1894
-	-Vm 110
+	-Vm	110
 Diopside
 	CaMgSi2O6 + 4 H+  =  Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
-	log_k	   20.96
+	log_k	20.96
 	-delta_H	-134	kJ/mol
 	Vm 67.2
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	log_k	   -17.09
+	log_k	-17.09
 	delta_h -9.436 kcal
 	-analytic  -120.63  -0.1051  0  54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275.
-	-Vm 64.5
+	-Vm	64.5
 Enstatite
 	MgSiO3 + 2 H+  = - H2O + Mg+2 + H4SiO4 # llnl.dat
-	log_k	   11.33
+	log_k	11.33
 	-delta_H	-83	kJ/mol
 	Vm 31.3
 Epsomite
 	MgSO4:7H2O  =  Mg+2 + SO4-2 + 7 H2O
-	log_k	   -1.881
+	log_k	-1.881
 	-analytical_expression  4.479  -6.99e-3  -1.265e3 # ref. 3
 	Vm 147
 Forsterite
 	Mg2SiO4 + 4 H+  =  H4SiO4 + 2 Mg+2 # llnl.dat
-	log_k	   27.86
+	log_k	27.86
 	-delta_H	-206	kJ/mol
 	Vm 43.7
 Gaylussite
 	CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O
-	log_k	   -9.421
+	log_k	-9.421
 Glaserite
 	NaK3(SO4)2 =  Na+ + 3K+ + 2SO4-2
 	log_k   -3.803;  -delta_h 25
-	-Vm 123
+	-Vm	123
 Glauberite
 	Na2Ca(SO4)2  =  Ca+2 + 2 Na+ + 2 SO4-2
-	log_k	   -5.31
+	log_k	-5.31
 	-analytical_expression  218.142  0  -9285  -77.735 # ref. 3
 	Vm 100.4
 Goergeyite
 	K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O
 	log_k -29.5
 	-analytical_expression  1056.787  0  -52300  -368.06 # ref. 3
-	-Vm  295.9
+	-Vm	295.9
 Gypsum
 	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
 	-log_k	-4.58;  -delta_h -0.109 kcal
 	-analytical_expression  82.381  0  -3804.5  -29.9952 # ref. 3
-	-Vm 73.9
+	-Vm	73.9
 Halite
 	NaCl  =  Cl- + Na+
-	log_k	   1.570
+	log_k	1.570
 	-analytical_expression 159.605  8.4294e-2  -3975.6  -66.857  0  -4.9364e-5 # ref. 3
-	-Vm 27.1
+	-Vm	27.1
 Hexahydrite
 	MgSO4:6H2O  =  Mg+2 + SO4-2 + 6 H2O
-	log_k	   -1.635
+	log_k	-1.635
 	-analytical_expression  -0.733  -2.80e-3  -8.57e-3 # ref. 3
 	Vm 132
 Huntite
 	CaMg3(CO3)4 + 4 H+  =  Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
-	log_k	   10.30
+	log_k	10.30
 	-analytical_expression  -1.145e3  -3.249e-1  3.941e4  4.526e2
 	Vm 130.8
 Kainite
 	KMgClSO4:3H2O  =  Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
-	log_k	   -0.193
+	log_k	-0.193
 Kalicinite
 	KHCO3  =  K+ + H+ + CO3-2
-	log_k	   -9.94 # Harvie et al., 1984
+	log_k	-9.94 # Harvie et al., 1984
 Kieserite
 	MgSO4:H2O  =  Mg+2 + SO4-2 + H2O
-	log_k	   -0.123
+	log_k	-0.123
 	-analytical_expression  47.24  -0.12077  -5.356e3  0  0  7.272e-5 # ref. 3
 	Vm 53.8
 Labile_S
 	Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O
-	log_k	   -5.672
+	log_k	-5.672
 Leonhardite
 	MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O
-	log_k	   -0.887
+	log_k	-0.887
 Leonite
 	K2Mg(SO4)2:4H2O  =  Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
-	log_k	   -3.979
+	log_k	-3.979
 Magnesite
 	MgCO3 =  CO3-2 + Mg+2
-	log_k	  -7.834
+	log_k	-7.834
 	delta_h	-6.169
 	Vm 28.3
 MgCl2_2H2O
@@ -376,51 +379,51 @@ Mirabilite
 	Vm 216
 Misenite
 	K8H6(SO4)7  =  6 H+ + 7 SO4-2 + 8 K+
-	log_k	   -10.806
+	log_k	-10.806
 Nahcolite
 	NaHCO3  =  CO3-2 + H+ + Na+
-	log_k	   -10.742
+	log_k	-10.742
 	Vm 38.0
 Natron
 	Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
-	log_k	   -0.825
+	log_k	-0.825
 Nesquehonite
 	MgCO3:3H2O =  CO3-2 + Mg+2 + 3 H2O
-	log_k	   -5.167
+	log_k	-5.167
 Pentahydrite
 	MgSO4:5H2O  =  Mg+2 + SO4-2 + 5 H2O
-	log_k	   -1.285
+	log_k	-1.285
 Pirssonite
 	Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O
-	log_k	   -9.234
+	log_k	-9.234
 Polyhalite
 	K2MgCa2(SO4)4:2H2O  = 2K+ +  Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O
-	log_k	   -13.744
+	log_k	-13.744
 	Vm 218
 Portlandite
 	Ca(OH)2 =  Ca+2 + 2 OH-
-	log_k	   -5.190
+	log_k	-5.190
 Quartz
 	SiO2 + 2 H2O = H4SiO4
 	-log_k  -3.98;  -delta_h  5.990 kcal
-	-Vm 22.67
+	-Vm	22.67
 Schoenite
 	K2Mg(SO4)2:6H2O  =  2K+ + Mg+2 + 2 SO4-2 + 6H2O
-	log_k	   -4.328
+	log_k	-4.328
 Sepiolite(d)
 	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
 	-log_k	18.66
-	-Vm 162
+	-Vm	162
 Sepiolite
 	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
 	-log_k	15.760
 	-delta_h -10.700 kcal
-	-Vm 154
+	-Vm	154
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
 	-log_k  -2.71;  -delta_h  3.340 kcal
 	-analytic  20.42  3.107e-3  -1492  -7.68 # ref. 3
-	-Vm 25.7
+	-Vm	25.7
 Sylvite
 	KCl  = K+ + Cl-
 	log_k   0.90;  -delta_h 8
@@ -429,42 +432,42 @@ Sylvite
 Syngenite
 	K2Ca(SO4)2:H2O  =  2K+ + Ca+2 + 2SO4-2 + H2O
 	log_k    -6.43;  -delta_h   -32.65 # ref. 3
-	-Vm  127.3
+	-Vm	127.3
 Talc
 	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat
 	-log_k	21.399
 	-delta_h -46.352 kcal
-	-Vm 140
+	-Vm	140
 Thenardite
 	Na2SO4 = 2 Na+ + SO4-2
 	-analytical_expression  57.185  8.6024e-2  0  -30.8341  0  -7.6905e-5 # ref. 3
-	-Vm 52.9
+	-Vm	52.9
 Trona
 	Na3H(CO3)2:2H2O =  3 Na+ + H+ + 2CO3-2 + 2H2O
-	log_k	   -11.384
+	log_k	-11.384
 	Vm 106
 Borax
 	Na2(B4O5(OH)4):8H2O + 2 H+  =  4 B(OH)3 + 2 Na+ +  5 H2O
-	log_k	   12.464
+	log_k	12.464
 	Vm 223
 Boric_acid,s
 	B(OH)3  =  B(OH)3
-	log_k	   -0.030
+	log_k	-0.030
 KB5O8:4H2O
 	KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+
-	log_k	   4.671
+	log_k	4.671
 K2B4O7:4H2O
 	K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+
-	log_k	   13.906
+	log_k	13.906
 NaBO2:4H2O
 	NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O
-	log_k	   9.568
+	log_k	9.568
 NaB5O8:5H2O
 	NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+
-	log_k	   5.895
+	log_k	5.895
 Teepleite
 	Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O
-	log_k	   10.840
+	log_k	10.840
 CO2(g)
 	CO2 = CO2
 	log_k	-1.468
@@ -778,7 +781,7 @@ EXCHANGE_MASTER_SPECIES
 	X       X-
 EXCHANGE_SPECIES
 	X- = X-
-	log_k	   0.0
+	log_k	0.0
 
 	Na+ + X- = NaX
 	log_k   0.0
@@ -846,7 +849,7 @@ SURFACE_SPECIES
 	log_k  -8.93   # = -pKa2,int
 
 ###############################################
-#	     CATIONS			 #
+#	CATIONS			#
 ###############################################
 #
 #   Cations from table 10.1 or 10.5
@@ -871,7 +874,7 @@ SURFACE_SPECIES
 	log_k  5.46
 
 	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
-	log_k  -7.2		     # table 10.5
+	log_k  -7.2		# table 10.5
 #
 #   Derived constants table 10.5
 #
@@ -880,10 +883,10 @@ SURFACE_SPECIES
 	log_k -4.6
 #   Manganese
 	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
-	log_k  -0.4		     # table 10.5
+	log_k  -0.4		# table 10.5
 
 	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
-	log_k -3.5		      # table 10.5
+	log_k -3.5		# table 10.5
 # Iron
 #	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
 #	log_k   0.7     # LFER using table 10.5
@@ -892,17 +895,17 @@ SURFACE_SPECIES
 #	log_k -2.5      # LFER using table 10.5
 
 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
-	 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
-	 log_k   -0.95
+	log_k   -0.95
 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
-	 Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
-	 log_k -2.98
+	log_k -2.98
 
-	 Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
-	 log_k -11.55
+	log_k -11.55
 
 ###############################################
-#	     ANIONS			  #
+#	ANIONS			#
 ###############################################
 #
 #   Anions from table 10.6
@@ -975,14 +978,14 @@ END
 #    H2O    0.49   0.19   0.19   0.49
 # =============================================================================================
 # The molar volumes of solids are entered with
-#                         -Vm vm cm3/mol
+#                         -Vm	vm cm3/mol
 #    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
 # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
 #   Deer, Howie and Zussman, The rock-forming minerals, Longman.
 #                           --------------------
 # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
 #   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
-#                        -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
+#                        -Vm	a1 a2 a3 a4 W a0 i1 i2 i3 i4
 # The volume (cm3/mol) is
 #    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
 #                            a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)